element:
Kr
lattice type:
sc
modelname:
LJ_Shifted_Bernardes_1958LowCutoff_Kr__MO_995724792024_004

Attempting to perform relaxation using initial lattice constant guess of 2.5 Angstroms

Optimization terminated successfully.
         Current function value: -0.070187
         Iterations: 30
         Function evaluations: 60
{'lattice_constant': 3.9112101271748543, 'cohesive_energy': 0.0701871851591682, 'element': 'Kr', 'species': 'Kr', 'crystal_structure': 'sc', 'space_group': 'Pm-3m', 'wyckoff_code': '1a', 'basis_atoms': '[[0.0 0.0 0.0]]', 'iterations': 30, 'func_calls': 60, 'warnflag': 0, 'repeat': 0}